E-LIB Suche - Ergebnisse für: Isayev, Olexandr

1

MLatom 3: A Platform for Machine Learning-Enhanced Computat..:

Dral, Pavlo O. ; Ge, Fuchun ; Hou, Yi-Fan...
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1193-1213 , 2024

Link: https://doi.org/10.1021/..

2

Exploring the frontiers of condensed-phase chemistry with a..:

Zhang, Shuhao ; Makoś, Małgorzata Z. ; Jadrich, Ryan B....
Nature Chemistry. 16 (2024) 5 - p. 727-734 , 2024

Link: https://doi.org/10.1038/..

3

Optimizing high-throughput binding free energy simulations ..:

Koby, S. Benjamin ; Gutkin, Evgeny ; Gusev, Filipp...
Biophysical Journal. 123 (2024) 3 - p. 296a , 2024

Link: https://doi.org/10.1016/..

4

Editorial: Machine Learning in Materials Science:

Merz, Kenneth M. ; Choong, Yee Siew ; Cournia, Zoe...
Journal of Chemical Information and Modeling. 64 (2024) 10 - p. 3959-3960 , 2024

Link: https://doi.org/10.1021/..

5

In silico screening of LRRK2 WDR domain inhibitors using de..:

Gutkin, Evgeny ; Gusev, Filipp ; Gentile, Francesco...
Chemical Science. 15 (2024) 23 - p. 8800-8812 , 2024

Link: https://doi.org/10.1039/..

6

De novo molecule design towards biased properties via a dee..:

Sattari, Kianoosh ; Li, Dawei ; Kalita, Bhupalee...
Digital Discovery. 3 (2024) 2 - p. 410-421 , 2024

Link: https://doi.org/10.1039/..

7

Active Learning Guided Drug Design Lead Optimization Based ..:

Gusev, Filipp ; Gutkin, Evgeny ; Kurnikova, Maria G..
Journal of Chemical Information and Modeling. 63 (2023) 2 - p. 583-594 , 2023

Link: https://doi.org/10.1021/..

8

Generative Models as an Emerging Paradigm in the Chemical S..:

Anstine, Dylan M. ; Isayev, Olexandr
Journal of the American Chemical Society. 145 (2023) 16 - p. 8736-8750 , 2023

Link: https://doi.org/10.1021/..

9

The challenge of balancing model sensitivity and robustness..:

Liu, Zhen ; Moroz, Yurii S. ; Isayev, Olexandr
Chemical Science. 14 (2023) 39 - p. 10835-10846 , 2023

Link: https://doi.org/10.1039/..

10

Themed collection on Insightful Machine Learning for Physic..:

Clark, Aurora E. ; Dral, Pavlo O. ; Tamblyn, Isaac.
Physical Chemistry Chemical Physics. 25 (2023) 34 - p. 22563-22564 , 2023

Link: https://doi.org/10.1039/..

11

Comprehensive exploration of graphically defined reaction s..:

Zhao, Qiyuan ; Vaddadi, Sai Mahit ; Woulfe, Michael...
Scientific Data. 10 (2023) 1 - p. , 2023

Link: https://doi.org/10.1038/..

12

Machine Learning Interatomic Potentials and Long-Range Phys..:

Anstine, Dylan M. ; Isayev, Olexandr
The Journal of Physical Chemistry A. 127 (2023) 11 - p. 2417-2431 , 2023

Link: https://doi.org/10.1021/..

13

Structure Prediction of Epitaxial Organic Interfaces with O..:

Moayedpour, Saeed ; Bier, Imanuel ; Wen, Wen...
The Journal of Physical Chemistry C. 127 (2023) 21 - p. 10398-10410 , 2023

Link: https://doi.org/10.1021/..

14

A community effort in SARS‐CoV‐2 drug discovery:

Schimunek, Johannes ; Seidl, Philipp ; Elez, Katarina...
Molecular Informatics. 43 (2023) 1 - p. , 2023

Link: https://doi.org/10.1002/..

15

Scalable hybrid deep neural networks/polarizable potentials..:

Jaffrelot Inizan, Théo ; Plé, Thomas ; Adjoua, Olivier...
Chemical Science. 14 (2023) 20 - p. 5438-5452 , 2023

Link: https://doi.org/10.1039/..